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Deeper Insights into Conformational Analysis of cis-Butene and 1-Alkenes as Monomers and Dimers: QTAIM, NCI, and DFT Approach
Author
Source
Issue
Vol. 2019, Issue 2019 (31 Dec. 2019), pp.1-13, 13 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2019-01-16
Country of Publication
Egypt
No. of Pages
13
Main Subjects
Abstract EN
A few theoretical and experimental studies have been done so far about the properties and the conformational analysis of alkenes as monomers and dimers.
Deeper insights into the conformational analysis of monomers and dimers of alkenes and the relation with boiling point are done in this work.
In low-lying cis-butene, there is no repulsive interaction between methyl groups but there is an attractive hydrogen-hydrogen bonding.
In monomers of 1-alkenes, the most stable conformer has bent-inward geometry which favors the π bond interaction with methyl/methylene hydrogen/carbon atoms.
Conversely, each alkene’s molecule in the corresponding most stable alkene’s dimer has a straight, zig-zag geometry.
Two straight, zig-zag alkene’s molecules in the corresponding most stable dimer have only one type of intermolecular interaction (hydrogen-hydrogen bonding).
As a consequence, very good linear relationships between a physical property (such as boiling point) and theoretical parameters are obtained.
American Psychological Association (APA)
Firme, Caio L.. 2019. Deeper Insights into Conformational Analysis of cis-Butene and 1-Alkenes as Monomers and Dimers: QTAIM, NCI, and DFT Approach. Journal of Chemistry،Vol. 2019, no. 2019, pp.1-13.
https://search.emarefa.net/detail/BIM-1170711
Modern Language Association (MLA)
Firme, Caio L.. Deeper Insights into Conformational Analysis of cis-Butene and 1-Alkenes as Monomers and Dimers: QTAIM, NCI, and DFT Approach. Journal of Chemistry No. 2019 (2019), pp.1-13.
https://search.emarefa.net/detail/BIM-1170711
American Medical Association (AMA)
Firme, Caio L.. Deeper Insights into Conformational Analysis of cis-Butene and 1-Alkenes as Monomers and Dimers: QTAIM, NCI, and DFT Approach. Journal of Chemistry. 2019. Vol. 2019, no. 2019, pp.1-13.
https://search.emarefa.net/detail/BIM-1170711
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1170711